(2S)-2-amino-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pentanamide

C20H30BF3N2O3 — CID 67298367

IUPAC(2S)-2-amino-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pentanamide
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(F)(F)F
InChIInChI=1S/C20H30BF3N2O3/c1-12(2)11-15(25)17(27)26-16(20(22,23)24)13-7-9-14(10-8-13)21-28-18(3,4)19(5,6)29-21/h7-10,12,15-16H,11,25H2,1-6H3,(H,26,27)/t15-,16-/m0/s1
InChIKeySBZUWPHRXNZWSC-HOTGVXAUSA-N
MW414.28 g/mol
LogP3.08
Rot. Bonds6

About (2S)-2-amino-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pentanamide

(2S)-2-amino-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pentanamide (PubChem CID 67298367) has the molecular formula C20H30BF3N2O3 and a molecular weight of 414.28 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pentanamide
PubChem CID67298367
Molecular FormulaC20H30BF3N2O3
Molecular Weight414.28 g/mol
Exact Mass414.23
IUPAC Name(2S)-2-amino-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pentanamide
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(F)(F)F
InChIInChI=1S/C20H30BF3N2O3/c1-12(2)11-15(25)17(27)26-16(20(22,23)24)13-7-9-14(10-8-13)21-28-18(3,4)19(5,6)29-21/h7-10,12,15-16H,11,25H2,1-6H3,(H,26,27)/t15-,16-/m0/s1
InChIKeySBZUWPHRXNZWSC-HOTGVXAUSA-N
XLogP3.08
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pentanamide
CID 157131273
methyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 140611419
ethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 124636495
2-amino-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methylpentanamide
CID 81348779
methyl (2S)-2-amino-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 75487352
(2S)-2-[cyanomethyl-[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]amino]-4-methylpentanamide
CID 87345474
N-[2,2,2-trifluoro-1-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-1-carboxamide
CID 162468151
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 66961775
2-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-methylpentanamide
CID 81354853
2,3-dihydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 171869200
2-[4-[bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175003958
4-ethyl-4,5,5-trimethyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 162685531

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pentanamide?
The IUPAC name of (2S)-2-amino-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pentanamide (CID 67298367) is (2S)-2-amino-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pentanamide.
What is the SMILES notation for (2S)-2-amino-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pentanamide?
The canonical SMILES for (2S)-2-amino-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pentanamide is CC(C)C[C@H](N)C(=O)N[C@@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pentanamide?
The InChIKey is SBZUWPHRXNZWSC-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H30BF3N2O3/c1-12(2)11-15(25)17(27)26-16(20(22,23)24)13-7-9-14(10-8-13)21-28-18(3,4)19(5,6)29-21/h7-10,12,15-16H,11,25H2,1-6H3,(H,26,27)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-amino-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pentanamide?
(2S)-2-amino-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pentanamide has a molecular weight of 414.28 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pentanamide is sourced from PubChem (CID 67298367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).